From d65ab3612a88c2aee9669ce3c2652edcb92e5382 Mon Sep 17 00:00:00 2001
From: "Th. Mueller" <th.mueller@fz-juelich.de>
Date: Mon, 14 Feb 2022 15:41:42 +0100
Subject: [PATCH] .. and now the style checker
---
Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb | 20 ++++++++++----------
1 file changed, 10 insertions(+), 10 deletions(-)
diff --git a/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb b/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb
index 378cfaf89..19d13eccc 100644
--- a/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb
+++ b/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb
@@ -14,7 +14,7 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
deadlocks if ELPA is switched on.
The Libvori library for Voronoi integration and the BQB compressed volumetric trajectory data is included
(https://brehm-research.de/voronoi, https://brehm-research.de/bqb).
- Tree-Monte-Carlo is disfunctional;
+ Tree-Monte-Carlo is disfunctional;
"""
toolchain = {'name': 'iomkl', 'version': '2021b'}
@@ -38,14 +38,14 @@ patches = [
'CP2K-8.2_elpa.patch',
]
-checksums = ['d82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2',
- 'ba6b53dae5afaccd5d80199c61989ab34405608b50bef16577f780a86518e6b8',
- '331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac',
- 'a8f484930953c3689b4bffbb45d1d3e9abec69a7425b79dfb2d2b64459359c97',
- '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d'
+checksums = [
+ 'd82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2',
+ 'ba6b53dae5afaccd5d80199c61989ab34405608b50bef16577f780a86518e6b8',
+ '331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac',
+ 'a8f484930953c3689b4bffbb45d1d3e9abec69a7425b79dfb2d2b64459359c97',
+ '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d'
]
-
dependencies = [
('ELPA', '2021.11.001'),
('Libint', '2.7.0-beta.6', '_cp2k_lmax5', ('intel-compilers', '2021.4.0')),
@@ -59,7 +59,7 @@ builddependencies = [
('flex', '2.6.4'),
('Bison', '3.7.6'),
('CMake', '3.21.1'),
- ('Python', '3.9.6', '', ('GCCcore','11.2.0')),
+ ('Python', '3.9.6', '', ('GCCcore', '11.2.0')),
]
@@ -81,10 +81,9 @@ runtest = False
# which dbcsr_version
dbcsr_version = '2.1.0'
-#additional DFLAGS
+# additional DFLAGS
extradflags = '-D__MKL -D__LIBVORI'
-
# regression test reports failures
ignore_regtest_fails = False
@@ -92,3 +91,4 @@ modextravars = {
'CP2K_DATA_DIR': '%(installdir)s/data',
}
+moduleclass = 'chem'
--
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